(2S,4R)-1-acetyl-4-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C17H16F3N3O5S — CID 68500218

IUPAC(2S,4R)-1-acetyl-4-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCC(=O)N1C[C@H](S(=O)(=O)c2ccc(-n3ccnc3)cc2C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C17H16F3N3O5S/c1-10(24)23-8-12(7-14(23)16(25)26)29(27,28)15-3-2-11(22-5-4-21-9-22)6-13(15)17(18,19)20/h2-6,9,12,14H,7-8H2,1H3,(H,25,26)/t12-,14+/m1/s1
InChIKeySQIYLDPINRFIAF-OCCSQVGLSA-N
MW431.39 g/mol
LogP1.74
Rot. Bonds4

About (2S,4R)-1-acetyl-4-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2S,4R)-1-acetyl-4-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 68500218) has the molecular formula C17H16F3N3O5S and a molecular weight of 431.39 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID68500218
Molecular FormulaC17H16F3N3O5S
Molecular Weight431.39 g/mol
Exact Mass431.08
IUPAC Name(2S,4R)-1-acetyl-4-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCC(=O)N1C[C@H](S(=O)(=O)c2ccc(-n3ccnc3)cc2C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C17H16F3N3O5S/c1-10(24)23-8-12(7-14(23)16(25)26)29(27,28)15-3-2-11(22-5-4-21-9-22)6-13(15)17(18,19)20/h2-6,9,12,14H,7-8H2,1H3,(H,25,26)/t12-,14+/m1/s1
InChIKeySQIYLDPINRFIAF-OCCSQVGLSA-N
XLogP1.74
TPSA109.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-4-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-acetyl-4-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 68500218) is (2S,4R)-1-acetyl-4-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-acetyl-4-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-acetyl-4-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is CC(=O)N1C[C@H](S(=O)(=O)c2ccc(-n3ccnc3)cc2C(F)(F)F)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-acetyl-4-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is SQIYLDPINRFIAF-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H16F3N3O5S/c1-10(24)23-8-12(7-14(23)16(25)26)29(27,28)15-3-2-11(22-5-4-21-9-22)6-13(15)17(18,19)20/h2-6,9,12,14H,7-8H2,1H3,(H,25,26)/t12-,14+/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-4-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-acetyl-4-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 431.39 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-[4-imidazol-1-yl-2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68500218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).